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PaSi2Ir3

Alexandria ALEX

Alex-ID: agm005806093 · 空间群: C2/m (#12)

基础信息

化学式
PaSi2Ir3
Alex-ID
agm005806093
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
294.89
ų
晶胞参数 a
3.9549
Å
晶胞参数 b
8.3062
Å
晶胞参数 c
9.7113
Å
α 角
107.34
°
β 角
90.00
°
γ 角
103.77
°

组成

元素组成(原子分数)
组成信息
化学式
PaSi2Ir3
Pa
3.00 · 16.7%
Si
6.00 · 33.3%
Ir
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-0.9165
eV/atom
校正后总能量
-157.2803
eV
原始总能量
-157.2803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0551
eV
费米能级态密度
5.8078
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_326_spg12

分解产物

Pa(Si2Ir3)2 Pa(SiIr)2 PaIr3

计算时间

2023-08-24 22:19:35.812143

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806093).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005806093
data_agm005806093
_cell_length_a     3.95490
_cell_length_b     8.30618
_cell_length_c     9.71130
_cell_angle_alpha  107.34270
_cell_angle_beta   90.00000
_cell_angle_gamma  103.77264
_cell_volume       294.89125
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.15722 0.31443 0.69951 1.00000
  Pa2 Pa 0.84278 0.68557 0.30049 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.19690 0.39381 0.12688 1.00000
  Si2 Si 0.80310 0.60619 0.87312 1.00000
  Si3 Si 0.46431 0.92861 0.22639 1.00000
  Si4 Si 0.53569 0.07139 0.77361 1.00000
  Si5 Si 0.36329 0.72658 0.54984 1.00000
  Si6 Si 0.63671 0.27342 0.45016 1.00000
  Ir1 Ir 0.04342 0.08684 0.32831 1.00000
  Ir2 Ir 0.95658 0.91316 0.67169 1.00000
  Ir3 Ir 0.22282 0.44565 0.38938 1.00000
  Ir4 Ir 0.77718 0.55435 0.61062 1.00000
  Ir5 Ir 0.61961 0.23922 0.19460 1.00000
  Ir6 Ir 0.38039 0.76078 0.80540 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.32488 0.64976 0.05053 1.00000
  Ir9 Ir 0.67512 0.35024 0.94947 1.00000
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